FMO DATABASE

FMODB ID: XN3GQ

Calculation Name: 3M9Q-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3M9Q

Chain ID: A

ChEMBL ID:

UniProt ID: P50536

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	90
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-653628.344809
FMO2-HF: Nuclear repulsion	616710.759239
FMO2-HF: Total energy	-36917.58557
FMO2-MP2: Total energy	-37027.625562

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)

Summations of interaction energy for fragment #1(A:3:ACE)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.524	2.685	-0.008	-0.6	-0.553	-0.001

Interaction energy analysis for fragmet #1(A:3:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.005

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	5	ARG	1	0.922	0.885	3.847	1.575	2.486	-0.012	-0.490	-0.409	0.000
4	A	6	ASP	-1	-0.833	-0.909	7.365	-0.351	-0.351	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.821	-0.907	10.739	-0.460	-0.460	0.000	0.000	0.000	0.000
6	A	8	THR	0	-0.007	-0.009	13.314	0.057	0.057	0.000	0.000	0.000	0.000
7	A	9	PRO	0	-0.021	0.005	16.798	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	10	LEU	0	0.021	-0.004	18.359	0.014	0.014	0.000	0.000	0.000	0.000
9	A	11	PHE	0	-0.022	-0.010	21.706	0.015	0.015	0.000	0.000	0.000	0.000
10	A	12	HIS	0	0.017	0.012	24.369	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.955	0.960	27.089	0.076	0.076	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.055	-0.035	29.371	0.005	0.005	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.784	-0.872	27.732	-0.123	-0.123	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.005	-0.010	31.134	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	17	VAL	0	0.003	0.004	27.114	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	18	LEU	0	0.015	0.010	28.956	0.007	0.007	0.000	0.000	0.000	0.000
17	A	19	CYS	0	-0.029	-0.022	26.834	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.002	-0.002	24.718	0.010	0.010	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.795	-0.861	26.986	-0.099	-0.099	0.000	0.000	0.000	0.000
20	A	22	PRO	0	-0.097	-0.044	25.510	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.795	-0.872	25.864	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	24	LYS	1	0.946	0.954	21.158	0.169	0.169	0.000	0.000	0.000	0.000
23	A	25	SER	0	-0.073	-0.044	27.209	0.004	0.004	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.847	0.927	30.429	0.080	0.080	0.000	0.000	0.000	0.000
25	A	27	ALA	0	0.070	0.042	30.789	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	28	ARG	1	0.905	0.951	24.468	0.145	0.145	0.000	0.000	0.000	0.000
27	A	29	VAL	0	0.106	0.058	30.574	0.004	0.004	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.002	-0.002	28.152	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	31	TYR	0	-0.042	-0.057	30.758	0.010	0.010	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.076	0.043	31.587	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	33	SER	0	-0.047	-0.030	30.176	0.004	0.004	0.000	0.000	0.000	0.000
32	A	34	LYS	1	0.960	0.993	32.100	0.069	0.069	0.000	0.000	0.000	0.000
33	A	35	VAL	0	0.014	0.018	26.580	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.061	-0.039	28.934	0.008	0.008	0.000	0.000	0.000	0.000
35	A	37	ASN	0	-0.078	-0.063	25.604	0.003	0.003	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.024	0.021	21.685	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	39	PHE	0	-0.017	0.008	20.646	0.008	0.008	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.836	-0.887	16.878	-0.184	-0.184	0.000	0.000	0.000	0.000
39	A	41	ARG	1	0.843	0.920	15.505	0.197	0.197	0.000	0.000	0.000	0.000
40	A	42	ARG	1	0.964	0.973	11.656	0.042	0.042	0.000	0.000	0.000	0.000
41	A	43	ASN	0	0.011	0.011	7.137	0.149	0.149	0.000	0.000	0.000	0.000
42	A	44	GLU	-1	-0.857	-0.941	6.942	-0.357	-0.357	0.000	0.000	0.000	0.000
43	A	45	HIS	0	-0.038	-0.013	4.111	0.023	0.273	0.004	-0.110	-0.144	-0.001
44	A	46	GLY	0	-0.031	-0.006	6.029	0.134	0.134	0.000	0.000	0.000	0.000
45	A	47	LEU	0	-0.058	0.054	4.841	-0.247	-0.247	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.924	0.955	8.853	0.193	0.193	0.000	0.000	0.000	0.000
47	A	49	PHE	0	-0.046	-0.019	11.721	-0.097	-0.097	0.000	0.000	0.000	0.000
48	A	50	TYR	0	-0.055	-0.060	13.721	0.053	0.053	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.888	-0.933	17.449	-0.188	-0.188	0.000	0.000	0.000	0.000
50	A	52	TYR	0	0.040	0.015	19.075	0.028	0.028	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.970	0.993	23.126	0.085	0.085	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.003	-0.008	26.162	0.004	0.004	0.000	0.000	0.000	0.000
53	A	55	HIS	1	0.813	0.902	28.710	0.075	0.075	0.000	0.000	0.000	0.000
54	A	56	PHE	0	0.047	0.024	28.764	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	57	GLN	0	0.028	-0.002	33.930	0.006	0.006	0.000	0.000	0.000	0.000
56	A	58	GLY	0	0.005	0.007	36.962	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	TRP	0	0.008	0.025	36.644	0.004	0.004	0.000	0.000	0.000	0.000
58	A	60	ARG	1	0.946	0.961	38.447	0.050	0.050	0.000	0.000	0.000	0.000
59	A	61	PRO	0	0.077	0.005	35.937	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	62	SER	0	-0.014	0.012	34.636	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.024	-0.012	33.702	0.001	0.001	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.820	-0.897	30.914	-0.081	-0.081	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.936	0.971	24.955	0.124	0.124	0.000	0.000	0.000	0.000
64	A	66	ALA	0	-0.003	0.010	22.770	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	VAL	0	-0.018	-0.006	21.753	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.934	0.951	12.083	0.457	0.457	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.077	0.022	17.789	0.019	0.019	0.000	0.000	0.000	0.000
68	A	70	THR	0	0.008	0.005	15.918	0.015	0.015	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.047	-0.018	19.028	0.013	0.013	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.040	-0.007	22.269	0.023	0.023	0.000	0.000	0.000	0.000
71	A	73	LEU	0	0.014	0.016	23.640	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.839	0.899	25.258	0.148	0.148	0.000	0.000	0.000	0.000
73	A	75	ASP	-1	-0.821	-0.892	28.315	-0.085	-0.085	0.000	0.000	0.000	0.000
74	A	76	THR	0	0.002	-0.001	30.551	0.005	0.005	0.000	0.000	0.000	0.000
75	A	77	GLU	-1	-0.809	-0.905	33.174	-0.068	-0.068	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.883	-0.952	32.582	-0.084	-0.084	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.029	-0.028	28.258	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.840	0.911	32.165	0.077	0.077	0.000	0.000	0.000	0.000
79	A	81	GLN	0	-0.044	-0.026	35.419	0.003	0.003	0.000	0.000	0.000	0.000
80	A	82	LEU	0	0.039	0.035	29.451	0.001	0.001	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.090	-0.062	33.558	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ARG	1	0.903	0.942	34.536	0.063	0.063	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.893	-0.929	35.238	-0.077	-0.077	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.026	-0.030	30.749	0.000	0.000	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.064	-0.030	35.257	0.002	0.002	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.971	-0.986	37.780	-0.053	-0.053	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.043	0.023	36.483	0.002	0.002	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.098	-0.052	36.237	0.001	0.001	0.000	0.000	0.000	0.000
89	A	91	LYS	1	0.813	0.905	37.862	0.057	0.057	0.000	0.000	0.000	0.000
90	A	92	LEU	-1	-0.917	-0.930	40.792	-0.048	-0.048	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ACE)